Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide

Autor:	Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	Taltobulin Conceptual DFT Bioactivity scores Medicine Biology (General) QH301-705.5 Science (General) Q1-390
Zdroj:	BMC Research Notes, Vol 12, Iss 1, Pp 1-4 (2019)
Druh dokumentu:	article
ISSN:	1756-0500
DOI:	10.1186/s13104-019-4478-7
Popis:	Abstract Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. Results The molecular active sites were associated with the active regions of the molecule were associated with the nucleophilic and electrophilic Fukui functions. Finally, the bioactivity scores for the Taltobulin peptide are predicted through a homology methodology relating them with the calculated reactivity descriptors.
Databáze:	Directory of Open Access Journals
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